Table 4 Number of of compounds and number of descriptors generated for the different data sets and molecular descriptors
From: Evaluating parameters for ligand-based modeling with random forest on sparse data sets
| Â | Data sets | |||
|---|---|---|---|---|
sr-mmp | nr-ahr | nr-er | cas N6512 | |
Morgan fingerprints | ||||
#Compounds | 6299 | 5647 | 5858 | 6509 |
Radius 1 | 3352 | 3525 | 3350 | 2935 |
Radius 2 | 21,542 | 23,695 | 21,974 | 19,131 |
Radius 3 | 49,764 | 55,725 | 51,200 | 48,325 |
Molecular signatures | ||||
#Compounds\(^{{\hbox {a}}}\) | 6193 | 5546 | 5761 | 6396 |
Height 1–1 | 504 | 514 | 487 | 405 |
Height 1–2 | 7524 | 8021 | 7547 | 6758 |
Height 1–3 | 33,237 | 36,601 | 33,900 | 31,581 |